A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation

Seif, Abdolvahab; Azizi, Khaled

doi:10.1039/c6ra06634h

Cited by 30 publications

(7 citation statements)

References 49 publications

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“…By using pseudopotential DFT, Jhi and Kwon found that the binding energy of H 2 for moderately substituted BN nanotubes is increased by as much as 50 % on top of carbon that substitutes boron (i.e., −8.7 vs. −13 kJ mol −1 ) . Such a potential was computationally supported in a few other works, but the prediction has not been confirmed by experimental results yet . Instead, one may cite the work reported by Portehault et al.…”

Section: Avenues For Improvementsmentioning

confidence: 98%

“…[36] Such ap otential was computationally supported in af ew other works, but the prediction hasn ot been confirmed by experimental resultsy et. [54][55][56][57][58] Instead, one may cite the work reported by Portehaulte tal. where nano-/mesoporousb oron carbon nitrides (e.g.,B 0.36 C 0.12 N 0.32 O 0.11 H 0.09 with a specific surface area of 1560 m 2 g À1 ,amicroporous volume of 0.64 cm 3 g À1 ,a nd am esoporousv olume of 2.23 cm 3 g À1 )r eversibly stored 1.07 wt %H 2 at À196 8Ca nd 1bar.…”

Section: Substitutional Doping Of Bnmentioning

confidence: 99%

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Boron Nitride for Hydrogen Storage

2018

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Boron nitride, BN, for hydrogen storage emerged in the beginning of the millennium and there swiftly followed more than 15 years of efforts combining experimental laboratory works and to a greater extent computational predictions. BN has been considered mainly for the storage of molecular hydrogen, H2, by physisorption and/or chemisorption over a wide range of temperatures, that is, between −196 °C and 300 °C. Yet its potential has gone beyond the sorption of H2 as it has been also, although less extensively, involved in chemical H storage. The present review aims at giving a comprehensive overview of the main experimental results and findings as well as of the different avenues worth being explored. A key lesson of this survey is that boron nitride may turn out to be a promising material for hydrogen storage at room conditions provided all the predictions come true. The “ball” is now in the lab experimenters’ court.

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Section: Avenues For Improvementsmentioning

confidence: 98%

Section: Substitutional Doping Of Bnmentioning

confidence: 99%

Boron Nitride for Hydrogen Storage

2018

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“…Nanotubes have been extensively studied as potential adsorbents in sensing nanomaterials. Lin et al [26] made a comprehensive study on the effect of transition metal decoration on boron nitride nanotubes, whereas elements, such as aluminium, gallium and germanium have been widely used as a spread on nanotubes overall [27][28][29][30]. Other studies have shown that even the introduction of non-metal atoms, such as oxygen, can activate the overall surface of nanomaterials [31].…”

Section: Introductionmentioning

confidence: 99%

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

et al. 2021

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“…Therefore, compared to pure nanomaterials, it can be said that decorated nanomaterials have a higher efficiency [23]. Aluminum and gallium and germanium are the elements that have been widely used to activate the surface of nanosheets in theoretical studies [24][25][26][27].…”

Section: Introductionmentioning

confidence: 99%

Computational Study on the Adsorption of H2SiCl2 by Pristine, Al-, and Ga-Doped Boron Nitride Nanosheets: A DFT Study

Mohammadi

Abdullah

2021

Preprint

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The density functional techniques (DFT) were put into practice to study the nature of the intermolecular interactions between Dichlorosilane (H2SiCl2) gas molecule with single-walled pristine, Al and Ga-doped boron nitride nanosheets (BNNS, BNAlNS, and BNGaNS, respectively). For performing optimization process, various functionals including PBE0, M06-2X, ωB97XD, and B3LYP-D3 were applied on both of the isolated and complex structures. All of the functionals were used together with split-valence triple-zeta basis sets with d-type Cartesian-Gaussian polarization functions (6-311G(d)). To consider the electronic structure, total density of state (DOS) analysis were employed. Natural bond orbital (NBO), quantum theory of atoms in molecules (QTAIM), and non-covalent interaction (NCI) analyses were also taken on board to discover the nature of intermolecular interactions between gas and nanosheets. The results of electronic structure calculations as well as population analyses has been carefully tabulated and partially depicted. The HOMO-LUMO energy gaps (HLG) were dramatically changed when the dopant atom added to the BNNS. It means the impurity can improve the sensivity and reactivity of the pristine nanosheet; therefore, by absorbing the H2SiCl2 onto the surface of the titled nanosheets, a salient signal can produce in a typical electronic circuit. Among all of the absorbents, BNGaNT shows the most favorable material to design a nanosensor for the studied gas molecule.

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A new strategy for hydrogen storage using BNNS: simultaneous effects of doping and charge modulation

Abstract: The adsorption behavior of hydrogen molecule (H2) on neutral and charged states of C-, Si- and P-doped boron nitride nanosheets (BNNSs), is investigated using density functional theory (DFT) method.

Cited by 30 publications

References 49 publications

Boron Nitride for Hydrogen Storage

Boron Nitride for Hydrogen Storage

Enhancing the absorption of 1-chloro-1,2,2,2-tetrafluoroethane on carbon nanotubes: an ab initio study

Computational Study on the Adsorption of H2SiCl2 by Pristine, Al-, and Ga-Doped Boron Nitride Nanosheets: A DFT Study

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